4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile

C23H21N3O3 — CID 4885199

IUPAC4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCCCC3=Cc1ccc(C#N)cc1
InChIInChI=1S/C23H21N3O3/c1-28-20-12-18-19(13-21(20)29-2)25-22-17(5-3-4-10-26(22)23(18)27)11-15-6-8-16(14-24)9-7-15/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyUYTMRFMKLPUKAI-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.01
Rot. Bonds3

About 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile

4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile (PubChem CID 4885199) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile
PubChem CID4885199
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCCCC3=Cc1ccc(C#N)cc1
InChIInChI=1S/C23H21N3O3/c1-28-20-12-18-19(13-21(20)29-2)25-22-17(5-3-4-10-26(22)23(18)27)11-15-6-8-16(14-24)9-7-15/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyUYTMRFMKLPUKAI-UHFFFAOYSA-N
XLogP4.01
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile (CID 4885199) is 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile is COc1cc2nc3n(c(=O)c2cc1OC)CCCCC3=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile?
The InChIKey is UYTMRFMKLPUKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-28-20-12-18-19(13-21(20)29-2)25-22-17(5-3-4-10-26(22)23(18)27)11-15-6-8-16(14-24)9-7-15/h6-9,11-13H,3-5,10H2,1-2H3.
What are the key properties of 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile?
4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethoxy-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-6-ylidene)methyl]benzonitrile is sourced from PubChem (CID 4885199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).